CID 167399428

C60H53N4Pt- — CID 167399428

IUPAC—
SMILESCc1cc2c(cc1C)[N@+]1(c3[c-]c(C4(c5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)c5ccccc5-c5ccccc54)cc(C(C)(C)C)c3)[CH-][N@@+]2(c2ccccc2)C1.[Pt]
InChIInChI=1S/C60H53N4.Pt/c1-39-30-55-56(31-40(39)2)64(37-63(55,38-64)45-18-10-9-11-19-45)46-33-43(59(6,7)8)32-44(34-46)60(51-23-15-12-20-47(51)48-21-13-16-24-52(48)60)42-26-27-50-49-22-14-17-25-53(49)62(54(50)35-42)57-36-41(28-29-61-57)58(3,4)5;/h9-33,36-37H,38H2,1-8H3;/q-1;/t63-,64+;/m0./s1
InChIKeyWVCROFOSFGRGJJ-DZFNIRHZSA-N
MW1025.19 g/mol
LogP14.73
Rot. Bonds5

About CID 167399428

CID 167399428 (PubChem CID 167399428) has the molecular formula C60H53N4Pt- and a molecular weight of 1025.19 g/mol.

Molecular Properties

Compound NameCID 167399428
PubChem CID167399428
Molecular FormulaC60H53N4Pt-
Molecular Weight1025.19 g/mol
Exact Mass1024.39
IUPAC Name—
SMILESCc1cc2c(cc1C)[N@+]1(c3[c-]c(C4(c5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)c5ccccc5-c5ccccc54)cc(C(C)(C)C)c3)[CH-][N@@+]2(c2ccccc2)C1.[Pt]
InChIInChI=1S/C60H53N4.Pt/c1-39-30-55-56(31-40(39)2)64(37-63(55,38-64)45-18-10-9-11-19-45)46-33-43(59(6,7)8)32-44(34-46)60(51-23-15-12-20-47(51)48-21-13-16-24-52(48)60)42-26-27-50-49-22-14-17-25-53(49)62(54(50)35-42)57-36-41(28-29-61-57)58(3,4)5;/h9-33,36-37H,38H2,1-8H3;/q-1;/t63-,64+;/m0./s1
InChIKeyWVCROFOSFGRGJJ-DZFNIRHZSA-N
XLogP14.73
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.19
LogP ≤ 514.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

[1-[3-tert-butyl-5-[9-[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-6-id-1-yl]-5,6-dimethyl-3-phenylbenzimidazol-2-ylidene]platinum
CID 176871147
CID 167399482
CID 167399482
CID 167399389
CID 167399389
CID 167399723
CID 167399723
CID 167399335
CID 167399335
CID 167399469
CID 167399469
2-[9-[3-tert-butyl-5-(5-tert-butyl-3-methyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;2-[9-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;2-[9-[3-tert-butyl-5-(5,6-dimethyl-3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]fluoren-9-yl]-9-(4-tert-butyl-2-pyridinyl)-5-phenyl-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[9-[3-[6-tert-butyl-3-(trideuteriomethyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]fluoren-9-yl]-1H-carbazol-1-ide;platinum
CID 161450377
CID 167399652
CID 167399652
CID 167382226
CID 167382226
3-tert-butyl-1-[3-[9-[9-[4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
CID 162465175
CID 167381916
CID 167381916
3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
CID 162465485

Frequently Asked Questions

What is the IUPAC name of CID 167399428?
The IUPAC name of CID 167399428 (CID 167399428) is not available.
What is the SMILES notation for CID 167399428?
The canonical SMILES for CID 167399428 is Cc1cc2c(cc1C)[N@+]1(c3[c-]c(C4(c5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)c5ccccc5-c5ccccc54)cc(C(C)(C)C)c3)[CH-][N@@+]2(c2ccccc2)C1.[Pt].
What is the InChIKey of CID 167399428?
The InChIKey is WVCROFOSFGRGJJ-DZFNIRHZSA-N. The full InChI is InChI=1S/C60H53N4.Pt/c1-39-30-55-56(31-40(39)2)64(37-63(55,38-64)45-18-10-9-11-19-45)46-33-43(59(6,7)8)32-44(34-46)60(51-23-15-12-20-47(51)48-21-13-16-24-52(48)60)42-26-27-50-49-22-14-17-25-53(49)62(54(50)35-42)57-36-41(28-29-61-57)58(3,4)5;/h9-33,36-37H,38H2,1-8H3;/q-1;/t63-,64+;/m0./s1.
What are the key properties of CID 167399428?
CID 167399428 has a molecular weight of 1025.19 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 167399428 is sourced from PubChem (CID 167399428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).